REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDSEFHRLA DQLWLTIEER LDDWDGDSDI DCEINGGVLT ITFENGSKII DATA SEQUENCE INRQEPLHQV WLATKQGGYH FDLKGDEWIC DRSGETFWDL LEQAATQQAG DATA SEQUENCE ETVSFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 N N 0.914 119.503 118.700 -0.186 0.000 2.376 2 N HA 0.000 4.742 4.740 0.002 0.000 0.177 2 N C 0.861 176.058 175.510 -0.522 0.000 1.024 2 N CA 1.640 54.447 53.050 -0.404 0.000 0.893 2 N CB -0.205 37.919 38.487 -0.605 0.000 0.980 2 N HN 0.568 nan 8.380 nan 0.000 0.439 3 D N 0.747 120.967 120.400 -0.301 0.000 2.097 3 D HA -0.098 4.544 4.640 0.002 0.000 0.195 3 D C 2.071 178.167 176.300 -0.340 0.000 0.989 3 D CA 1.208 55.066 54.000 -0.236 0.000 0.827 3 D CB -0.257 40.529 40.800 -0.025 0.000 0.966 3 D HN 0.276 nan 8.370 nan 0.000 0.456 4 S N 0.833 116.454 115.700 -0.132 0.000 2.368 4 S HA -0.126 4.345 4.470 0.002 0.000 0.224 4 S C 1.779 176.344 174.600 -0.058 0.000 1.029 4 S CA 0.715 58.901 58.200 -0.025 0.000 0.988 4 S CB -0.212 62.995 63.200 0.012 0.000 0.838 4 S HN 0.084 nan 8.310 nan 0.000 0.462 5 E N 0.926 121.068 120.200 -0.097 0.000 2.085 5 E HA -0.090 4.262 4.350 0.002 0.000 0.194 5 E C 1.694 178.254 176.600 -0.067 0.000 0.994 5 E CA 0.991 57.339 56.400 -0.086 0.000 0.801 5 E CB -0.502 29.130 29.700 -0.113 0.000 0.743 5 E HN 0.677 nan 8.360 nan 0.000 0.453 6 F N 1.343 121.142 119.950 -0.252 0.000 2.134 6 F HA -0.176 4.352 4.527 0.002 0.000 0.299 6 F C 2.156 177.929 175.800 -0.044 0.000 1.097 6 F CA 1.839 59.753 58.000 -0.142 0.000 1.264 6 F CB -0.439 38.447 39.000 -0.190 0.000 1.001 6 F HN 0.119 nan 8.300 nan 0.000 0.479 7 H N -0.790 118.222 119.070 -0.096 0.000 2.353 7 H HA -0.129 4.429 4.556 0.003 0.000 0.300 7 H C 2.468 177.673 175.328 -0.205 0.000 1.090 7 H CA 1.268 57.178 56.048 -0.230 0.000 1.327 7 H CB -0.243 29.469 29.762 -0.085 0.000 1.383 7 H HN 0.170 nan 8.280 nan 0.000 0.508 8 R N 0.837 121.338 120.500 0.002 0.000 2.083 8 R HA -0.162 4.180 4.340 0.002 0.000 0.237 8 R C 1.653 177.945 176.300 -0.014 0.000 1.137 8 R CA 1.581 57.675 56.100 -0.010 0.000 0.951 8 R CB -0.135 30.161 30.300 -0.007 0.000 0.851 8 R HN 0.198 nan 8.270 nan 0.000 0.434 9 L N 0.513 121.725 121.223 -0.018 0.000 2.072 9 L HA 0.035 4.377 4.340 0.002 0.000 0.205 9 L C 2.610 179.604 176.870 0.206 0.000 1.079 9 L CA 1.864 56.757 54.840 0.088 0.000 0.752 9 L CB -0.988 41.065 42.059 -0.010 0.000 0.906 9 L HN 0.250 nan 8.230 nan 0.000 0.436 10 A N -0.581 122.230 122.820 -0.015 0.000 1.898 10 A HA -0.197 4.124 4.320 0.002 0.000 0.216 10 A C 2.031 179.480 177.584 -0.225 0.000 1.181 10 A CA 1.750 53.622 52.037 -0.275 0.000 0.620 10 A CB -0.644 17.834 19.000 -0.869 0.000 0.819 10 A HN 0.354 nan 8.150 nan 0.000 0.442 11 D N -0.944 119.333 120.400 -0.206 0.000 2.149 11 D HA -0.156 4.485 4.640 0.002 0.000 0.198 11 D C 2.075 178.412 176.300 0.062 0.000 0.990 11 D CA 1.651 55.587 54.000 -0.107 0.000 0.839 11 D CB -0.256 40.491 40.800 -0.089 0.000 0.948 11 D HN 0.470 nan 8.370 nan 0.000 0.460 12 Q N 0.157 120.007 119.800 0.085 0.000 2.084 12 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 12 Q C 1.983 178.111 176.000 0.213 0.000 0.978 12 Q CA 0.824 56.714 55.803 0.146 0.000 0.844 12 Q CB -0.539 28.283 28.738 0.140 0.000 0.898 12 Q HN 0.284 nan 8.270 nan 0.000 0.426 13 L N -0.658 120.691 121.223 0.211 0.000 2.017 13 L HA -0.128 4.213 4.340 0.002 0.000 0.208 13 L C 2.037 179.028 176.870 0.201 0.000 1.073 13 L CA 1.856 56.782 54.840 0.144 0.000 0.745 13 L CB -0.804 41.145 42.059 -0.184 0.000 0.894 13 L HN 0.420 nan 8.230 nan 0.000 0.432 14 W N -0.859 120.370 121.300 -0.117 0.000 2.335 14 W HA -0.296 4.365 4.660 0.001 0.000 0.311 14 W C 2.469 179.001 176.519 0.021 0.000 1.213 14 W CA 1.236 58.541 57.345 -0.067 0.000 1.274 14 W CB -0.239 29.171 29.460 -0.084 0.000 1.148 14 W HN 0.315 nan 8.180 nan 0.000 0.498 15 L N 0.753 122.134 121.223 0.263 0.000 2.027 15 L HA -0.158 4.183 4.340 0.002 0.000 0.206 15 L C 2.278 179.259 176.870 0.184 0.000 1.074 15 L CA 2.410 57.360 54.840 0.184 0.000 0.745 15 L CB -1.241 40.907 42.059 0.147 0.000 0.898 15 L HN -0.258 nan 8.230 nan 0.000 0.433 16 T N 0.255 114.949 114.554 0.233 0.000 2.684 16 T HA -0.205 4.147 4.350 0.002 0.000 0.267 16 T C 1.942 176.838 174.700 0.327 0.000 1.036 16 T CA 2.272 64.535 62.100 0.272 0.000 1.148 16 T CB -0.448 68.652 68.868 0.386 0.000 0.863 16 T HN 0.357 nan 8.240 nan 0.000 0.436 17 I N 0.923 121.682 120.570 0.315 0.000 2.142 17 I HA -0.179 3.992 4.170 0.002 0.000 0.240 17 I C 2.644 178.900 176.117 0.232 0.000 1.078 17 I CA 1.489 62.952 61.300 0.271 0.000 1.343 17 I CB -0.418 37.564 38.000 -0.031 0.000 1.046 17 I HN 0.296 nan 8.210 nan 0.000 0.405 18 E N 0.324 120.590 120.200 0.111 0.000 2.051 18 E HA -0.239 4.113 4.350 0.002 0.000 0.192 18 E C 2.181 178.847 176.600 0.110 0.000 0.991 18 E CA 1.043 57.494 56.400 0.084 0.000 0.799 18 E CB -0.083 29.658 29.700 0.068 0.000 0.748 18 E HN 0.323 nan 8.360 nan 0.000 0.449 19 E N 0.865 121.140 120.200 0.125 0.000 2.077 19 E HA -0.149 4.203 4.350 0.002 0.000 0.193 19 E C 2.056 178.721 176.600 0.108 0.000 0.989 19 E CA 0.965 57.427 56.400 0.104 0.000 0.800 19 E CB -0.014 29.744 29.700 0.097 0.000 0.746 19 E HN 0.229 nan 8.360 nan 0.000 0.452 20 R N 0.111 120.701 120.500 0.150 0.000 2.081 20 R HA -0.059 4.282 4.340 0.002 0.000 0.235 20 R C 2.619 178.978 176.300 0.099 0.000 1.131 20 R CA 0.931 57.094 56.100 0.105 0.000 0.960 20 R CB -0.570 29.793 30.300 0.105 0.000 0.856 20 R HN 0.223 nan 8.270 nan 0.000 0.436 21 L N 0.928 122.225 121.223 0.124 0.000 2.291 21 L HA -0.114 4.227 4.340 0.002 0.000 0.214 21 L C 1.620 178.555 176.870 0.108 0.000 1.120 21 L CA 0.748 55.639 54.840 0.085 0.000 0.799 21 L CB -0.442 41.639 42.059 0.037 0.000 0.925 21 L HN 0.075 nan 8.230 nan 0.000 0.446 22 D N 0.466 120.920 120.400 0.091 0.000 2.104 22 D HA -0.182 4.459 4.640 0.002 0.000 0.194 22 D C 1.308 177.660 176.300 0.087 0.000 0.994 22 D CA 1.326 55.372 54.000 0.077 0.000 0.830 22 D CB -0.133 40.704 40.800 0.061 0.000 0.959 22 D HN 0.269 nan 8.370 nan 0.000 0.452 23 D N -0.664 119.790 120.400 0.089 0.000 2.325 23 D HA -0.044 4.597 4.640 0.002 0.000 0.225 23 D C 0.376 176.724 176.300 0.080 0.000 1.096 23 D CA -0.272 53.764 54.000 0.061 0.000 0.844 23 D CB -0.343 40.476 40.800 0.031 0.000 0.925 23 D HN 0.351 nan 8.370 nan 0.000 0.513 24 W N 3.022 124.290 121.300 -0.053 0.000 2.347 24 W HA -0.056 4.606 4.660 0.002 0.000 0.333 24 W C 0.058 176.549 176.519 -0.046 0.000 1.383 24 W CA 0.087 57.393 57.345 -0.065 0.000 1.283 24 W CB 0.762 30.181 29.460 -0.068 0.000 1.253 24 W HN -0.000 nan 8.180 nan 0.000 0.563 25 D N 3.341 123.313 120.400 -0.713 0.000 2.380 25 D HA 0.117 4.759 4.640 0.002 0.000 0.212 25 D C 1.423 177.244 176.300 -0.799 0.000 1.021 25 D CA 0.106 53.744 54.000 -0.603 0.000 0.884 25 D CB -0.628 39.910 40.800 -0.437 0.000 1.001 25 D HN 0.291 nan 8.370 nan 0.000 0.506 26 G N 0.233 108.103 108.800 -1.551 0.000 2.631 26 G HA2 -0.005 3.957 3.960 0.002 0.000 0.271 26 G HA3 -0.005 3.957 3.960 0.002 0.000 0.271 26 G C 0.454 175.169 174.900 -0.307 0.000 1.302 26 G CA -0.244 44.324 45.100 -0.887 0.000 1.002 26 G HN -0.098 nan 8.290 nan 0.000 0.519 27 D N -0.588 119.781 120.400 -0.051 0.000 2.144 27 D HA -0.033 4.608 4.640 0.002 0.000 0.200 27 D C 1.417 177.826 176.300 0.182 0.000 0.978 27 D CA 0.817 54.851 54.000 0.056 0.000 0.833 27 D CB -0.045 40.788 40.800 0.054 0.000 0.961 27 D HN 0.205 nan 8.370 nan 0.000 0.470 28 S N 1.060 116.968 115.700 0.345 0.000 2.576 28 S HA 0.026 4.498 4.470 0.002 0.000 0.276 28 S C 0.001 174.823 174.600 0.369 0.000 1.339 28 S CA -0.534 57.862 58.200 0.327 0.000 1.039 28 S CB 1.461 64.856 63.200 0.324 0.000 0.902 28 S HN 0.087 nan 8.310 nan 0.000 0.516 29 D N 1.880 122.398 120.400 0.197 0.000 2.325 29 D HA 0.278 4.920 4.640 0.002 0.000 0.251 29 D C -0.733 175.575 176.300 0.014 0.000 1.196 29 D CA -0.137 53.944 54.000 0.134 0.000 0.866 29 D CB 0.116 40.964 40.800 0.079 0.000 1.101 29 D HN 0.348 nan 8.370 nan 0.000 0.476 30 I N 3.529 124.042 120.570 -0.094 0.000 2.406 30 I HA 0.269 4.441 4.170 0.002 0.000 0.290 30 I C -0.212 175.757 176.117 -0.247 0.000 0.999 30 I CA -0.863 60.224 61.300 -0.356 0.000 1.124 30 I CB 1.809 39.396 38.000 -0.689 0.000 1.289 30 I HN 0.155 nan 8.210 nan 0.000 0.441 31 D N 4.764 125.001 120.400 -0.271 0.000 2.342 31 D HA 0.371 5.013 4.640 0.002 0.000 0.243 31 D C -1.280 174.905 176.300 -0.192 0.000 1.019 31 D CA -0.218 53.682 54.000 -0.165 0.000 0.864 31 D CB 2.857 43.593 40.800 -0.106 0.000 1.315 31 D HN 0.398 nan 8.370 nan 0.000 0.468 32 C N 1.968 121.197 119.300 -0.119 0.000 2.396 32 C HA 0.462 4.923 4.460 0.002 0.000 0.321 32 C C -0.955 173.995 174.990 -0.066 0.000 1.233 32 C CA -0.362 58.591 59.018 -0.108 0.000 1.440 32 C CB 0.493 28.182 27.740 -0.084 0.000 2.110 32 C HN 0.466 nan 8.230 nan 0.000 0.473 33 E N 3.393 123.555 120.200 -0.063 0.000 2.277 33 E HA 0.536 4.888 4.350 0.002 0.000 0.266 33 E C -1.276 175.313 176.600 -0.019 0.000 0.901 33 E CA -0.598 55.784 56.400 -0.030 0.000 0.782 33 E CB 2.642 32.328 29.700 -0.023 0.000 1.228 33 E HN 0.702 nan 8.360 nan 0.000 0.424 34 I N 1.792 122.369 120.570 0.013 0.000 2.389 34 I HA 0.285 4.456 4.170 0.002 0.000 0.288 34 I C -1.319 174.830 176.117 0.054 0.000 0.999 34 I CA -0.252 61.078 61.300 0.051 0.000 1.129 34 I CB 0.571 38.627 38.000 0.093 0.000 1.288 34 I HN 0.236 nan 8.210 nan 0.000 0.444 35 N N 5.854 124.591 118.700 0.061 0.000 2.519 35 N HA 0.366 5.107 4.740 0.002 0.000 0.286 35 N C 0.184 175.727 175.510 0.056 0.000 1.079 35 N CA -0.033 53.045 53.050 0.047 0.000 0.878 35 N CB 2.020 40.527 38.487 0.033 0.000 1.375 35 N HN 0.962 nan 8.380 nan 0.000 0.514 36 G N 1.207 110.033 108.800 0.044 0.000 2.225 36 G HA2 -0.254 3.707 3.960 0.002 0.000 0.267 36 G HA3 -0.254 3.707 3.960 0.002 0.000 0.267 36 G C 1.000 175.931 174.900 0.052 0.000 1.024 36 G CA 0.935 46.056 45.100 0.036 0.000 0.784 36 G HN 1.278 nan 8.290 nan 0.000 0.507 37 G N -3.128 105.722 108.800 0.082 0.000 2.184 37 G HA2 -0.075 3.886 3.960 0.002 0.000 0.264 37 G HA3 -0.075 3.886 3.960 0.002 0.000 0.264 37 G C 0.487 175.570 174.900 0.306 0.000 0.975 37 G CA 0.678 45.856 45.100 0.129 0.000 0.642 37 G HN 1.674 nan 8.290 nan 0.000 0.536 38 V N 1.749 121.798 119.914 0.224 0.000 2.509 38 V HA 0.584 4.705 4.120 0.002 0.000 0.284 38 V C 0.873 177.051 176.094 0.141 0.000 1.047 38 V CA -0.587 61.852 62.300 0.232 0.000 0.952 38 V CB 1.631 33.532 31.823 0.130 0.000 0.988 38 V HN 0.311 nan 8.190 nan 0.000 0.469 39 L N 4.218 125.442 121.223 0.002 0.000 2.292 39 L HA 0.507 4.848 4.340 0.002 0.000 0.284 39 L C 0.238 177.049 176.870 -0.099 0.000 1.065 39 L CA 0.047 54.793 54.840 -0.156 0.000 0.806 39 L CB 1.380 43.165 42.059 -0.457 0.000 1.175 39 L HN 0.596 nan 8.230 nan 0.000 0.431 40 T N 4.360 118.869 114.554 -0.075 0.000 2.815 40 T HA 0.543 4.894 4.350 0.002 0.000 0.289 40 T C -0.139 174.498 174.700 -0.107 0.000 1.000 40 T CA -0.309 61.755 62.100 -0.060 0.000 0.958 40 T CB 0.798 69.650 68.868 -0.027 0.000 0.944 40 T HN 0.256 nan 8.240 nan 0.000 0.442 41 I N 3.191 123.680 120.570 -0.136 0.000 2.331 41 I HA 0.345 4.517 4.170 0.002 0.000 0.292 41 I C 0.413 176.310 176.117 -0.367 0.000 0.998 41 I CA -0.442 60.692 61.300 -0.277 0.000 1.267 41 I CB 1.309 39.135 38.000 -0.291 0.000 1.386 41 I HN 0.451 nan 8.210 nan 0.000 0.476 42 T N 6.067 120.356 114.554 -0.441 0.000 2.807 42 T HA 0.577 4.928 4.350 0.002 0.000 0.279 42 T C -0.452 173.930 174.700 -0.531 0.000 0.993 42 T CA -0.354 61.551 62.100 -0.326 0.000 0.970 42 T CB 0.881 69.664 68.868 -0.142 0.000 0.950 42 T HN 0.109 nan 8.240 nan 0.000 0.441 43 F N 0.607 120.530 119.950 -0.044 0.000 2.497 43 F HA 0.406 4.934 4.527 0.003 0.000 0.331 43 F C 1.845 177.630 175.800 -0.024 0.000 1.060 43 F CA -0.968 57.002 58.000 -0.050 0.000 0.989 43 F CB 0.982 39.950 39.000 -0.053 0.000 1.245 43 F HN 0.597 nan 8.300 nan 0.000 0.486 44 E N 0.316 120.628 120.200 0.186 0.000 2.268 44 E HA -0.186 4.165 4.350 0.002 0.000 0.195 44 E C 1.239 177.893 176.600 0.090 0.000 0.995 44 E CA 0.999 57.461 56.400 0.104 0.000 0.836 44 E CB -0.095 29.662 29.700 0.096 0.000 0.763 44 E HN 0.541 nan 8.360 nan 0.000 0.491 45 N N -0.673 118.090 118.700 0.106 0.000 2.461 45 N HA -0.004 4.738 4.740 0.002 0.000 0.188 45 N C 1.103 176.654 175.510 0.068 0.000 1.134 45 N CA 0.950 54.040 53.050 0.067 0.000 0.878 45 N CB 0.489 39.001 38.487 0.041 0.000 0.972 45 N HN 0.143 nan 8.380 nan 0.000 0.456 46 G N -0.530 108.323 108.800 0.089 0.000 2.199 46 G HA2 -0.318 3.643 3.960 0.002 0.000 0.254 46 G HA3 -0.318 3.643 3.960 0.002 0.000 0.254 46 G C 0.196 175.153 174.900 0.095 0.000 0.982 46 G CA 0.482 45.626 45.100 0.073 0.000 0.632 46 G HN 0.882 nan 8.290 nan 0.000 0.529 47 S N -0.264 115.515 115.700 0.133 0.000 2.614 47 S HA 0.743 5.215 4.470 0.002 0.000 0.265 47 S C 0.040 174.800 174.600 0.266 0.000 1.303 47 S CA 0.481 58.770 58.200 0.147 0.000 1.000 47 S CB 1.852 65.099 63.200 0.078 0.000 0.935 47 S HN 0.628 nan 8.310 nan 0.000 0.551 48 K N 0.079 120.614 120.400 0.226 0.000 2.495 48 K HA 0.634 4.956 4.320 0.002 0.000 0.268 48 K C -1.346 175.398 176.600 0.239 0.000 1.008 48 K CA -0.716 55.706 56.287 0.224 0.000 0.882 48 K CB 1.797 34.353 32.500 0.093 0.000 1.443 48 K HN 0.588 nan 8.250 nan 0.000 0.447 49 I N 2.112 122.804 120.570 0.202 0.000 2.498 49 I HA 0.420 4.592 4.170 0.002 0.000 0.290 49 I C -1.005 175.151 176.117 0.065 0.000 1.032 49 I CA -0.760 60.631 61.300 0.151 0.000 1.073 49 I CB 1.701 39.817 38.000 0.193 0.000 1.251 49 I HN 0.361 nan 8.210 nan 0.000 0.426 50 I N 6.972 127.587 120.570 0.075 0.000 2.465 50 I HA 0.501 4.673 4.170 0.002 0.000 0.291 50 I C -0.752 175.413 176.117 0.080 0.000 1.014 50 I CA -0.481 60.856 61.300 0.062 0.000 1.093 50 I CB 1.942 39.995 38.000 0.089 0.000 1.267 50 I HN 0.327 nan 8.210 nan 0.000 0.431 51 I N 6.713 127.291 120.570 0.014 0.000 2.447 51 I HA 0.426 4.597 4.170 0.002 0.000 0.287 51 I C -0.919 175.268 176.117 0.117 0.000 1.023 51 I CA -0.559 60.741 61.300 -0.000 0.000 1.083 51 I CB 1.656 39.480 38.000 -0.292 0.000 1.245 51 I HN 0.620 nan 8.210 nan 0.000 0.434 52 N N 5.131 124.011 118.700 0.299 0.000 2.525 52 N HA 0.498 5.239 4.740 0.002 0.000 0.270 52 N C -1.175 174.514 175.510 0.298 0.000 1.321 52 N CA -1.127 52.136 53.050 0.356 0.000 0.797 52 N CB 1.644 40.238 38.487 0.179 0.000 1.529 52 N HN 0.425 nan 8.380 nan 0.000 0.491 53 R N -0.062 120.520 120.500 0.138 0.000 2.349 53 R HA 0.238 4.579 4.340 0.002 0.000 0.299 53 R C -0.631 175.595 176.300 -0.124 0.000 1.027 53 R CA -0.618 55.513 56.100 0.052 0.000 0.958 53 R CB 0.846 31.138 30.300 -0.014 0.000 1.047 53 R HN 0.507 nan 8.270 nan 0.000 0.468 54 Q N 2.527 122.180 119.800 -0.245 0.000 2.626 54 Q HA 0.034 4.375 4.340 0.002 0.000 0.239 54 Q C 0.617 176.359 176.000 -0.431 0.000 1.101 54 Q CA -0.002 55.486 55.803 -0.526 0.000 0.918 54 Q CB 0.728 28.854 28.738 -1.020 0.000 1.151 54 Q HN 0.544 nan 8.270 nan 0.000 0.531 55 E N 2.951 122.979 120.200 -0.286 0.000 2.049 55 E HA -0.169 4.183 4.350 0.002 0.000 0.198 55 E C -1.079 175.212 176.600 -0.514 0.000 1.007 55 E CA 1.796 58.005 56.400 -0.318 0.000 0.809 55 E CB -0.398 29.264 29.700 -0.063 0.000 0.749 55 E HN 0.493 nan 8.360 nan 0.000 0.450 56 P HA -0.121 nan 4.420 nan 0.000 0.218 56 P C 1.218 178.186 177.300 -0.552 0.000 1.148 56 P CA 1.193 64.050 63.100 -0.404 0.000 0.822 56 P CB -0.091 31.457 31.700 -0.254 0.000 0.784 57 L N -3.314 117.610 121.223 -0.497 0.000 2.607 57 L HA 0.163 4.504 4.340 0.002 0.000 0.228 57 L C 0.094 176.729 176.870 -0.392 0.000 1.123 57 L CA 0.009 54.635 54.840 -0.358 0.000 0.890 57 L CB -1.107 40.881 42.059 -0.118 0.000 1.103 57 L HN 0.136 nan 8.230 nan 0.000 0.468 58 H N -0.474 118.236 119.070 -0.600 0.000 2.713 58 H HA -0.191 4.366 4.556 0.002 0.000 0.311 58 H C 0.202 175.325 175.328 -0.341 0.000 1.175 58 H CA 0.163 55.621 56.048 -0.982 0.000 1.143 58 H CB -1.359 28.156 29.762 -0.411 0.000 1.434 58 H HN 0.519 nan 8.280 nan 0.000 0.418 59 Q N -0.080 119.657 119.800 -0.104 0.000 2.399 59 Q HA 0.654 4.995 4.340 0.002 0.000 0.276 59 Q C -0.429 175.837 176.000 0.444 0.000 1.098 59 Q CA -1.114 54.930 55.803 0.401 0.000 0.827 59 Q CB 3.225 32.230 28.738 0.444 0.000 1.386 59 Q HN 0.068 nan 8.270 nan 0.000 0.443 60 V N 1.417 121.609 119.914 0.464 0.000 2.427 60 V HA 0.370 4.492 4.120 0.002 0.000 0.286 60 V C -1.099 175.407 176.094 0.687 0.000 1.034 60 V CA -0.577 61.870 62.300 0.245 0.000 0.893 60 V CB 0.723 32.273 31.823 -0.455 0.000 0.982 60 V HN 0.617 nan 8.190 nan 0.000 0.452 61 W N 4.839 126.292 121.300 0.255 0.000 2.606 61 W HA 0.713 5.374 4.660 0.002 0.000 0.332 61 W C -0.558 176.171 176.519 0.351 0.000 1.052 61 W CA -1.311 56.232 57.345 0.330 0.000 1.223 61 W CB 1.520 31.055 29.460 0.125 0.000 1.383 61 W HN 0.327 nan 8.180 nan 0.000 0.524 62 L N 2.977 124.593 121.223 0.655 0.000 2.333 62 L HA 0.844 5.186 4.340 0.002 0.000 0.280 62 L C -0.600 176.494 176.870 0.373 0.000 1.004 62 L CA -0.691 54.428 54.840 0.465 0.000 0.820 62 L CB 1.353 43.725 42.059 0.520 0.000 1.247 62 L HN 0.445 nan 8.230 nan 0.000 0.416 63 A N 3.140 126.116 122.820 0.261 0.000 2.319 63 A HA 0.775 5.096 4.320 0.002 0.000 0.310 63 A C -0.187 177.493 177.584 0.159 0.000 1.152 63 A CA 0.051 52.202 52.037 0.190 0.000 0.783 63 A CB 0.837 19.936 19.000 0.164 0.000 1.184 63 A HN 0.794 nan 8.150 nan 0.000 0.474 64 T N -0.927 113.723 114.554 0.159 0.000 2.905 64 T HA 0.407 4.759 4.350 0.002 0.000 0.283 64 T C 1.037 175.788 174.700 0.085 0.000 1.031 64 T CA -0.347 61.831 62.100 0.130 0.000 1.002 64 T CB 1.282 70.241 68.868 0.151 0.000 1.200 64 T HN 0.537 nan 8.240 nan 0.000 0.560 65 K N -0.251 120.182 120.400 0.055 0.000 2.209 65 K HA -0.170 4.152 4.320 0.002 0.000 0.204 65 K C 2.144 178.759 176.600 0.025 0.000 1.048 65 K CA 1.642 57.947 56.287 0.030 0.000 0.940 65 K CB -0.121 32.379 32.500 0.000 0.000 0.729 65 K HN 0.730 nan 8.250 nan 0.000 0.451 66 Q N -0.876 118.950 119.800 0.044 0.000 2.302 66 Q HA 0.096 4.438 4.340 0.002 0.000 0.202 66 Q C 0.383 176.391 176.000 0.013 0.000 0.936 66 Q CA 0.736 56.562 55.803 0.038 0.000 0.886 66 Q CB 0.641 29.418 28.738 0.065 0.000 0.986 66 Q HN 0.337 nan 8.270 nan 0.000 0.487 67 G N -1.567 107.241 108.800 0.012 0.000 2.427 67 G HA2 0.460 4.422 3.960 0.002 0.000 0.306 67 G HA3 0.460 4.422 3.960 0.002 0.000 0.306 67 G C -1.401 173.332 174.900 -0.278 0.000 1.280 67 G CA -0.472 44.519 45.100 -0.182 0.000 0.837 67 G HN 0.189 nan 8.290 nan 0.000 0.482 68 G N -1.216 107.216 108.800 -0.613 0.000 2.566 68 G HA2 0.687 4.649 3.960 0.002 0.000 0.311 68 G HA3 0.687 4.649 3.960 0.002 0.000 0.311 68 G C -1.868 172.431 174.900 -1.001 0.000 1.322 68 G CA -0.497 44.306 45.100 -0.494 0.000 0.969 68 G HN 0.554 nan 8.290 nan 0.000 0.490 69 Y N 0.668 120.846 120.300 -0.204 0.000 2.442 69 Y HA 0.507 5.058 4.550 0.002 0.000 0.344 69 Y C -0.423 175.319 175.900 -0.264 0.000 0.976 69 Y CA -1.100 56.786 58.100 -0.357 0.000 1.040 69 Y CB 2.476 40.816 38.460 -0.199 0.000 1.228 69 Y HN 0.460 nan 8.280 nan 0.000 0.451 70 H N 2.986 121.742 119.070 -0.524 0.000 2.547 70 H HA 0.492 5.049 4.556 0.002 0.000 0.342 70 H C -1.508 173.650 175.328 -0.283 0.000 1.048 70 H CA -1.895 53.924 56.048 -0.381 0.000 1.204 70 H CB 0.957 30.374 29.762 -0.574 0.000 1.493 70 H HN 0.503 nan 8.280 nan 0.000 0.511 71 F N 1.637 121.862 119.950 0.457 0.000 2.482 71 F HA 0.259 4.787 4.527 0.002 0.000 0.331 71 F C 0.494 176.612 175.800 0.531 0.000 1.115 71 F CA -0.786 57.484 58.000 0.450 0.000 0.955 71 F CB 1.527 40.809 39.000 0.470 0.000 1.136 71 F HN 0.342 nan 8.300 nan 0.000 0.452 72 D N 2.827 123.558 120.400 0.552 0.000 2.253 72 D HA 0.351 4.993 4.640 0.002 0.000 0.249 72 D C -0.466 176.013 176.300 0.300 0.000 1.049 72 D CA -0.415 53.831 54.000 0.412 0.000 0.929 72 D CB 1.817 42.753 40.800 0.227 0.000 1.176 72 D HN 0.157 nan 8.370 nan 0.000 0.437 73 L N 1.725 122.963 121.223 0.025 0.000 2.410 73 L HA 0.156 4.497 4.340 0.002 0.000 0.273 73 L C 0.712 177.471 176.870 -0.185 0.000 1.144 73 L CA 0.500 55.090 54.840 -0.416 0.000 0.863 73 L CB -0.333 41.442 42.059 -0.474 0.000 1.140 73 L HN 0.040 nan 8.230 nan 0.000 0.463 74 K N 2.891 123.166 120.400 -0.208 0.000 2.664 74 K HA 0.413 4.734 4.320 0.002 0.000 0.234 74 K C 0.256 176.787 176.600 -0.114 0.000 0.980 74 K CA -0.442 55.788 56.287 -0.095 0.000 0.996 74 K CB 1.659 34.153 32.500 -0.010 0.000 1.190 74 K HN 0.778 nan 8.250 nan 0.000 0.479 75 G N 3.809 112.541 108.800 -0.113 0.000 2.352 75 G HA2 -0.276 3.685 3.960 0.002 0.000 0.283 75 G HA3 -0.276 3.685 3.960 0.002 0.000 0.283 75 G C 0.176 175.013 174.900 -0.105 0.000 0.946 75 G CA 0.731 45.778 45.100 -0.089 0.000 1.317 75 G HN 0.879 nan 8.290 nan 0.000 0.478 76 D N -1.699 118.595 120.400 -0.176 0.000 2.880 76 D HA -0.183 4.459 4.640 0.002 0.000 0.198 76 D C 0.626 176.801 176.300 -0.208 0.000 1.059 76 D CA 2.165 56.061 54.000 -0.172 0.000 1.019 76 D CB -0.690 40.078 40.800 -0.053 0.000 1.112 76 D HN 0.931 nan 8.370 nan 0.000 0.424 77 E N -0.986 119.088 120.200 -0.209 0.000 2.250 77 E HA 0.427 4.778 4.350 0.002 0.000 0.269 77 E C -0.876 175.553 176.600 -0.285 0.000 1.018 77 E CA -0.656 55.680 56.400 -0.107 0.000 0.873 77 E CB 0.939 30.653 29.700 0.023 0.000 1.134 77 E HN 0.046 nan 8.360 nan 0.000 0.403 78 W N 4.100 125.428 121.300 0.048 0.000 2.411 78 W HA 0.411 5.073 4.660 0.003 0.000 0.317 78 W C -0.915 175.778 176.519 0.290 0.000 1.030 78 W CA -0.635 56.764 57.345 0.090 0.000 1.239 78 W CB 1.021 30.378 29.460 -0.172 0.000 1.304 78 W HN 0.244 nan 8.180 nan 0.000 0.437 79 I N 3.572 124.479 120.570 0.562 0.000 2.433 79 I HA 0.149 4.320 4.170 0.002 0.000 0.292 79 I C 0.180 176.545 176.117 0.413 0.000 1.001 79 I CA -1.494 60.084 61.300 0.463 0.000 1.119 79 I CB 1.097 39.240 38.000 0.238 0.000 1.289 79 I HN 0.400 nan 8.210 nan 0.000 0.438 80 C N 6.741 126.171 119.300 0.216 0.000 2.648 80 C HA 0.074 4.536 4.460 0.002 0.000 0.415 80 C C 1.688 176.621 174.990 -0.094 0.000 1.366 80 C CA -0.348 58.504 59.018 -0.276 0.000 1.756 80 C CB -0.661 26.885 27.740 -0.324 0.000 2.549 80 C HN 0.893 nan 8.230 nan 0.000 0.597 81 D N 3.781 124.117 120.400 -0.107 0.000 2.378 81 D HA -0.081 4.560 4.640 0.002 0.000 0.227 81 D C 1.675 177.942 176.300 -0.056 0.000 1.012 81 D CA 0.904 54.889 54.000 -0.025 0.000 0.905 81 D CB -0.235 40.580 40.800 0.025 0.000 0.895 81 D HN 0.783 nan 8.370 nan 0.000 0.532 82 R N -0.591 119.851 120.500 -0.097 0.000 2.287 82 R HA 0.145 4.486 4.340 0.002 0.000 0.197 82 R C 1.568 177.840 176.300 -0.046 0.000 0.900 82 R CA 0.908 56.956 56.100 -0.087 0.000 1.052 82 R CB 0.443 30.657 30.300 -0.143 0.000 1.117 82 R HN 0.279 nan 8.270 nan 0.000 0.568 83 S N -2.194 113.488 115.700 -0.030 0.000 2.631 83 S HA 0.198 4.670 4.470 0.002 0.000 0.246 83 S C 1.302 175.916 174.600 0.023 0.000 1.068 83 S CA 0.468 58.668 58.200 0.001 0.000 0.995 83 S CB 1.413 64.622 63.200 0.015 0.000 0.944 83 S HN 0.340 nan 8.310 nan 0.000 0.529 84 G N 1.231 110.052 108.800 0.035 0.000 2.179 84 G HA2 -0.255 3.707 3.960 0.002 0.000 0.260 84 G HA3 -0.255 3.707 3.960 0.002 0.000 0.260 84 G C -0.183 174.781 174.900 0.106 0.000 0.977 84 G CA 0.349 45.489 45.100 0.068 0.000 0.641 84 G HN 0.636 nan 8.290 nan 0.000 0.533 85 E N 1.248 121.513 120.200 0.109 0.000 2.374 85 E HA 0.479 4.831 4.350 0.002 0.000 0.260 85 E C 1.026 177.788 176.600 0.270 0.000 1.101 85 E CA 0.291 56.778 56.400 0.144 0.000 0.907 85 E CB 0.606 30.361 29.700 0.092 0.000 1.014 85 E HN 0.410 nan 8.360 nan 0.000 0.427 86 T N -0.904 113.796 114.554 0.243 0.000 2.904 86 T HA 0.087 4.439 4.350 0.002 0.000 0.290 86 T C 0.717 175.574 174.700 0.261 0.000 1.018 86 T CA -0.655 61.626 62.100 0.301 0.000 1.075 86 T CB 0.546 69.567 68.868 0.254 0.000 0.986 86 T HN 0.486 nan 8.240 nan 0.000 0.523 87 F N 0.639 120.523 119.950 -0.110 0.000 2.095 87 F HA -0.014 4.514 4.527 0.002 0.000 0.298 87 F C 1.785 177.330 175.800 -0.425 0.000 1.104 87 F CA 1.125 58.658 58.000 -0.777 0.000 1.232 87 F CB -0.408 37.861 39.000 -1.218 0.000 0.987 87 F HN 0.722 nan 8.300 nan 0.000 0.475 88 W N 0.749 122.061 121.300 0.021 0.000 2.363 88 W HA -0.177 4.485 4.660 0.002 0.000 0.296 88 W C 2.237 178.687 176.519 -0.115 0.000 1.212 88 W CA 0.767 58.068 57.345 -0.074 0.000 1.260 88 W CB -0.477 29.040 29.460 0.095 0.000 1.131 88 W HN -0.022 nan 8.180 nan 0.000 0.530 89 D N 0.198 120.702 120.400 0.172 0.000 2.117 89 D HA -0.155 4.486 4.640 0.002 0.000 0.197 89 D C 2.167 178.448 176.300 -0.031 0.000 0.987 89 D CA 1.302 55.355 54.000 0.088 0.000 0.829 89 D CB -0.715 40.139 40.800 0.090 0.000 0.961 89 D HN 0.143 nan 8.370 nan 0.000 0.460 90 L N -0.042 121.105 121.223 -0.126 0.000 2.156 90 L HA -0.083 4.259 4.340 0.002 0.000 0.208 90 L C 2.202 178.882 176.870 -0.316 0.000 1.095 90 L CA 0.236 54.929 54.840 -0.245 0.000 0.770 90 L CB -0.139 41.754 42.059 -0.277 0.000 0.914 90 L HN 0.079 nan 8.230 nan 0.000 0.439 91 L N -0.128 120.818 121.223 -0.463 0.000 2.056 91 L HA -0.168 4.174 4.340 0.002 0.000 0.207 91 L C 2.343 179.165 176.870 -0.081 0.000 1.078 91 L CA 1.754 56.339 54.840 -0.425 0.000 0.749 91 L CB -0.420 41.149 42.059 -0.816 0.000 0.901 91 L HN 0.191 nan 8.230 nan 0.000 0.433 92 E N -0.889 119.338 120.200 0.045 0.000 2.110 92 E HA -0.286 4.065 4.350 0.002 0.000 0.193 92 E C 2.054 178.679 176.600 0.041 0.000 0.988 92 E CA 1.261 57.754 56.400 0.154 0.000 0.804 92 E CB -0.198 29.616 29.700 0.190 0.000 0.745 92 E HN 0.626 nan 8.360 nan 0.000 0.458 93 Q N 0.665 120.452 119.800 -0.020 0.000 2.050 93 Q HA -0.185 4.157 4.340 0.002 0.000 0.202 93 Q C 2.164 178.120 176.000 -0.073 0.000 0.980 93 Q CA 1.525 57.300 55.803 -0.046 0.000 0.840 93 Q CB -0.098 28.599 28.738 -0.068 0.000 0.898 93 Q HN 0.231 nan 8.270 nan 0.000 0.424 94 A N 0.835 123.598 122.820 -0.095 0.000 1.873 94 A HA -0.061 4.260 4.320 0.002 0.000 0.215 94 A C 2.297 179.786 177.584 -0.159 0.000 1.186 94 A CA 1.715 53.688 52.037 -0.107 0.000 0.616 94 A CB -0.899 18.049 19.000 -0.086 0.000 0.823 94 A HN 0.548 nan 8.150 nan 0.000 0.442 95 A N -1.095 121.681 122.820 -0.073 0.000 1.933 95 A HA -0.071 4.250 4.320 0.002 0.000 0.218 95 A C 2.297 179.759 177.584 -0.203 0.000 1.175 95 A CA 2.266 54.255 52.037 -0.080 0.000 0.628 95 A CB -1.220 17.916 19.000 0.227 0.000 0.814 95 A HN 0.421 nan 8.150 nan 0.000 0.444 96 T N -0.585 113.911 114.554 -0.097 0.000 2.746 96 T HA -0.173 4.179 4.350 0.002 0.000 0.267 96 T C 2.103 176.723 174.700 -0.133 0.000 1.039 96 T CA 1.631 63.682 62.100 -0.081 0.000 1.142 96 T CB -0.206 68.647 68.868 -0.024 0.000 0.866 96 T HN 0.602 nan 8.240 nan 0.000 0.444 97 Q N 0.365 120.075 119.800 -0.151 0.000 2.084 97 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 97 Q C 2.391 178.248 176.000 -0.240 0.000 0.978 97 Q CA 1.282 56.995 55.803 -0.150 0.000 0.844 97 Q CB -0.002 28.663 28.738 -0.120 0.000 0.898 97 Q HN 0.587 nan 8.270 nan 0.000 0.426 98 Q N -1.187 118.352 119.800 -0.436 0.000 2.269 98 Q HA 0.010 4.351 4.340 0.002 0.000 0.201 98 Q C 1.730 177.317 176.000 -0.688 0.000 0.946 98 Q CA 0.835 56.251 55.803 -0.645 0.000 0.877 98 Q CB 0.204 28.338 28.738 -1.006 0.000 0.963 98 Q HN 0.331 nan 8.270 nan 0.000 0.472 99 A N 0.154 122.606 122.820 -0.613 0.000 2.072 99 A HA 0.204 4.525 4.320 0.002 0.000 0.216 99 A C 1.638 179.188 177.584 -0.057 0.000 1.156 99 A CA 0.949 52.888 52.037 -0.165 0.000 0.701 99 A CB -0.344 18.647 19.000 -0.015 0.000 0.816 99 A HN 0.439 nan 8.150 nan 0.000 0.458 100 G N -0.408 108.340 108.800 -0.087 0.000 2.153 100 G HA2 -0.250 3.711 3.960 0.002 0.000 0.252 100 G HA3 -0.250 3.711 3.960 0.002 0.000 0.252 100 G C -0.078 174.833 174.900 0.018 0.000 0.994 100 G CA 0.924 46.008 45.100 -0.028 0.000 0.698 100 G HN 1.327 nan 8.290 nan 0.000 0.521 101 E N -0.920 119.302 120.200 0.037 0.000 2.392 101 E HA 0.586 4.937 4.350 0.002 0.000 0.279 101 E C -0.264 176.396 176.600 0.101 0.000 0.964 101 E CA -0.501 55.954 56.400 0.091 0.000 0.777 101 E CB 0.429 30.229 29.700 0.166 0.000 1.249 101 E HN 0.067 nan 8.360 nan 0.000 0.449 102 T N 1.466 116.084 114.554 0.107 0.000 2.822 102 T HA 0.179 4.530 4.350 0.002 0.000 0.288 102 T C -0.154 174.649 174.700 0.172 0.000 0.991 102 T CA -0.034 62.127 62.100 0.102 0.000 1.176 102 T CB 0.034 68.951 68.868 0.081 0.000 0.951 102 T HN 0.306 nan 8.240 nan 0.000 0.526 103 V N 4.215 124.176 119.914 0.078 0.000 2.350 103 V HA 0.432 4.554 4.120 0.002 0.000 0.285 103 V C 0.042 176.112 176.094 -0.040 0.000 1.014 103 V CA -0.698 61.597 62.300 -0.009 0.000 0.831 103 V CB 1.532 33.256 31.823 -0.165 0.000 1.000 103 V HN 0.942 nan 8.190 nan 0.000 0.433 104 S N 3.696 119.340 115.700 -0.093 0.000 2.566 104 S HA 0.710 5.182 4.470 0.002 0.000 0.298 104 S C -0.295 174.132 174.600 -0.288 0.000 1.083 104 S CA -0.395 57.758 58.200 -0.077 0.000 0.978 104 S CB 1.651 64.843 63.200 -0.014 0.000 1.073 104 S HN 0.537 nan 8.310 nan 0.000 0.491 105 F N 0.726 120.616 119.950 -0.100 0.000 2.698 105 F HA 0.433 4.961 4.527 0.002 0.000 0.304 105 F C 0.817 176.387 175.800 -0.383 0.000 1.108 105 F CA -0.287 57.560 58.000 -0.256 0.000 1.263 105 F CB 0.387 39.120 39.000 -0.445 0.000 1.013 105 F HN 0.220 nan 8.300 nan 0.000 0.532 106 R N 0.000 120.423 120.500 -0.129 0.000 2.786 106 R HA 0.000 4.341 4.340 0.002 0.000 0.208 106 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 106 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535